CID 170853253

C25H16N6NaO8S — CID 170853253

IUPAC—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)c5ncccc45)ccc3c2O)c(O)c1.[Na]
InChIInChI=1S/C25H16N6O8S.Na/c32-20-8-7-18(17-2-1-9-26-23(17)20)28-27-14-3-5-16-13(10-14)11-22(40(37,38)39)24(25(16)34)30-29-19-6-4-15(31(35)36)12-21(19)33;/h1-12,32-34H,(H,37,38,39);/b28-27+,30-29+;
InChIKeySZMPSKZMCNHTAF-GXIGAWBESA-N
MW583.49 g/mol
LogP6.11
Rot. Bonds6

About CID 170853253

CID 170853253 (PubChem CID 170853253) has the molecular formula C25H16N6NaO8S and a molecular weight of 583.49 g/mol.

Molecular Properties

Compound NameCID 170853253
PubChem CID170853253
Molecular FormulaC25H16N6NaO8S
Molecular Weight583.49 g/mol
Exact Mass583.06
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)c5ncccc45)ccc3c2O)c(O)c1.[Na]
InChIInChI=1S/C25H16N6O8S.Na/c32-20-8-7-18(17-2-1-9-26-23(17)20)28-27-14-3-5-16-13(10-14)11-22(40(37,38)39)24(25(16)34)30-29-19-6-4-15(31(35)36)12-21(19)33;/h1-12,32-34H,(H,37,38,39);/b28-27+,30-29+;
InChIKeySZMPSKZMCNHTAF-GXIGAWBESA-N
XLogP6.11
TPSA220.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-(8-hydroxyquinolin-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 3616901
5-Nitro-8-quinolinyl 2-naphthalenesulfonate
CID 3108177
4,5-Dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136508499
Chromate(1-), [2-[[2-(amino-kappaN)-1-naphthalenyl]azo-kappaN1]-5-nitrophenolato(2-)][8-(hydroxy-kappaO)-7-quinolinesulfonato(2-)-kappaN1][2,2'-(imino-kappaN)bis[ethanol]]-, sodium
CID 163360280
Sodium;chromium;2-(2-hydroxyethylamino)ethanol;[1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]azanide;8-hydroxyquinoline-7-sulfonic acid
CID 170840430
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962486
3-Amino-5-hydroxy-6-[[4-(quinolin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962488
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962507
3-Amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962508
3-Amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962523
3-Amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962595
3-Amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962603

Frequently Asked Questions

What is the IUPAC name of CID 170853253?
The IUPAC name of CID 170853253 (CID 170853253) is not available.
What is the SMILES notation for CID 170853253?
The canonical SMILES for CID 170853253 is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)c5ncccc45)ccc3c2O)c(O)c1.[Na].
What is the InChIKey of CID 170853253?
The InChIKey is SZMPSKZMCNHTAF-GXIGAWBESA-N. The full InChI is InChI=1S/C25H16N6O8S.Na/c32-20-8-7-18(17-2-1-9-26-23(17)20)28-27-14-3-5-16-13(10-14)11-22(40(37,38)39)24(25(16)34)30-29-19-6-4-15(31(35)36)12-21(19)33;/h1-12,32-34H,(H,37,38,39);/b28-27+,30-29+;.
What are the key properties of CID 170853253?
CID 170853253 has a molecular weight of 583.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853253 is sourced from PubChem (CID 170853253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).